1 citations · 1 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2025
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin +5
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery w…
physics.comp-ph2021★ 1 cited
Fast and accurate multidimensional free energy integration
Jérôme Hénin
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct comput…